CONFLIST UbQ        UbQBK UbQ01 UbQ-1 UbQ-2 UbQP1 UbQP2 UbQS1 UbQS2 UbQH2 

NATOM    UbQBK      20
NATOM    UbQ01      35
NATOM    UbQ-1      35
NATOM    UbQ-2      35
NATOM    UbQP1      36
NATOM    UbQP2      36
NATOM    UbQS1      36
NATOM    UbQS2      36
NATOM    UbQH2      37

IATOM    UbQBK  C12 0
IATOM    UbQBK  C13 1
IATOM    UbQBK  C14 2
IATOM    UbQBK  C15 3
IATOM    UbQBK  C16 4
IATOM    UbQBK  C17 5
IATOM    UbQBK  C18 6
IATOM    UbQBK  C19 7
IATOM    UbQBK  C20 8
IATOM    UbQBK  C21 9
IATOM    UbQBK  C22 10
IATOM    UbQBK  C23 11
IATOM    UbQBK  C24 12
IATOM    UbQBK  C25 13
IATOM    UbQBK  C26 14
IATOM    UbQBK  C27 15
IATOM    UbQBK  C28 16
IATOM    UbQBK  C29 17
IATOM    UbQBK  C30 18
IATOM    UbQBK  C31 19
IATOM    UbQ01  C1  0
IATOM    UbQ01  C2  1
IATOM    UbQ01  C3  2
IATOM    UbQ01  C4  3
IATOM    UbQ01  C5  4
IATOM    UbQ01  C6  5
IATOM    UbQ01  C1M 6
IATOM    UbQ01  C3M 7
IATOM    UbQ01  C4M 8
IATOM    UbQ01  C7  9
IATOM    UbQ01  C8  10
IATOM    UbQ01  C9  11
IATOM    UbQ01  C10 12
IATOM    UbQ01  C11 13
IATOM    UbQ01 1H1M 14
IATOM    UbQ01 2H1M 15
IATOM    UbQ01 3H1M 16
IATOM    UbQ01 1H3M 17
IATOM    UbQ01 2H3M 18
IATOM    UbQ01 3H3M 19
IATOM    UbQ01 1H4M 20
IATOM    UbQ01 2H4M 21
IATOM    UbQ01 3H4M 22
IATOM    UbQ01 1H7  23
IATOM    UbQ01 2H7  24
IATOM    UbQ01  H8  25
IATOM    UbQ01 1H10 26
IATOM    UbQ01 2H10 27
IATOM    UbQ01 3H10 28
IATOM    UbQ01 1H11 29
IATOM    UbQ01 2H11 30
IATOM    UbQ01  O2  31
IATOM    UbQ01  O5  32
IATOM    UbQ01  O3  33
IATOM    UbQ01  O4  34
IATOM    UbQ-1  C1  0
IATOM    UbQ-1  C2  1
IATOM    UbQ-1  C3  2
IATOM    UbQ-1  C4  3
IATOM    UbQ-1  C5  4
IATOM    UbQ-1  C6  5
IATOM    UbQ-1  C1M 6
IATOM    UbQ-1  C3M 7
IATOM    UbQ-1  C4M 8
IATOM    UbQ-1  C7  9
IATOM    UbQ-1  C8  10
IATOM    UbQ-1  C9  11
IATOM    UbQ-1  C10 12
IATOM    UbQ-1  C11 13
IATOM    UbQ-1 1H1M 14
IATOM    UbQ-1 2H1M 15
IATOM    UbQ-1 3H1M 16
IATOM    UbQ-1 1H3M 17
IATOM    UbQ-1 2H3M 18
IATOM    UbQ-1 3H3M 19
IATOM    UbQ-1 1H4M 20
IATOM    UbQ-1 2H4M 21
IATOM    UbQ-1 3H4M 22
IATOM    UbQ-1 1H7  23
IATOM    UbQ-1 2H7  24
IATOM    UbQ-1  H8  25
IATOM    UbQ-1 1H10 26
IATOM    UbQ-1 2H10 27
IATOM    UbQ-1 3H10 28
IATOM    UbQ-1 1H11 29
IATOM    UbQ-1 2H11 30
IATOM    UbQ-1  O2  31
IATOM    UbQ-1  O5  32
IATOM    UbQ-1  O3  33
IATOM    UbQ-1  O4  34
IATOM    UbQ-2  C1  0
IATOM    UbQ-2  C2  1
IATOM    UbQ-2  C3  2
IATOM    UbQ-2  C4  3
IATOM    UbQ-2  C5  4
IATOM    UbQ-2  C6  5
IATOM    UbQ-2  C1M 6
IATOM    UbQ-2  C3M 7
IATOM    UbQ-2  C4M 8
IATOM    UbQ-2  C7  9
IATOM    UbQ-2  C8  10
IATOM    UbQ-2  C9  11
IATOM    UbQ-2  C10 12
IATOM    UbQ-2  C11 13
IATOM    UbQ-2 1H1M 14
IATOM    UbQ-2 2H1M 15
IATOM    UbQ-2 3H1M 16
IATOM    UbQ-2 1H3M 17
IATOM    UbQ-2 2H3M 18
IATOM    UbQ-2 3H3M 19
IATOM    UbQ-2 1H4M 20
IATOM    UbQ-2 2H4M 21
IATOM    UbQ-2 3H4M 22
IATOM    UbQ-2 1H7  23
IATOM    UbQ-2 2H7  24
IATOM    UbQ-2  H8  25
IATOM    UbQ-2 1H10 26
IATOM    UbQ-2 2H10 27
IATOM    UbQ-2 3H10 28
IATOM    UbQ-2 1H11 29
IATOM    UbQ-2 2H11 30
IATOM    UbQ-2  O2  31
IATOM    UbQ-2  O5  32
IATOM    UbQ-2  O3  33
IATOM    UbQ-2  O4  34
IATOM    UbQP1  C1  0
IATOM    UbQP1  C2  1
IATOM    UbQP1  C3  2
IATOM    UbQP1  C4  3
IATOM    UbQP1  C5  4
IATOM    UbQP1  C6  5
IATOM    UbQP1  C1M 6
IATOM    UbQP1  C3M 7
IATOM    UbQP1  C4M 8
IATOM    UbQP1  C7  9
IATOM    UbQP1  C8  10
IATOM    UbQP1  C9  11
IATOM    UbQP1  C10 12
IATOM    UbQP1  C11 13
IATOM    UbQP1 1H1M 14
IATOM    UbQP1 2H1M 15
IATOM    UbQP1 3H1M 16
IATOM    UbQP1 1H3M 17
IATOM    UbQP1 2H3M 18
IATOM    UbQP1 3H3M 19
IATOM    UbQP1 1H4M 20
IATOM    UbQP1 2H4M 21
IATOM    UbQP1 3H4M 22
IATOM    UbQP1 1H7  23
IATOM    UbQP1 2H7  24
IATOM    UbQP1  H8  25
IATOM    UbQP1 1H10 26
IATOM    UbQP1 2H10 27
IATOM    UbQP1 3H10 28
IATOM    UbQP1 1H11 29
IATOM    UbQP1 2H11 30
IATOM    UbQP1  O3  31
IATOM    UbQP1  O4  32
IATOM    UbQP1  O2  33
IATOM    UbQP1  O5  34
IATOM    UbQP1  HO2 35
IATOM    UbQP2  C1  0
IATOM    UbQP2  C2  1
IATOM    UbQP2  C3  2
IATOM    UbQP2  C4  3
IATOM    UbQP2  C5  4
IATOM    UbQP2  C6  5
IATOM    UbQP2  C1M 6
IATOM    UbQP2  C3M 7
IATOM    UbQP2  C4M 8
IATOM    UbQP2  C7  9
IATOM    UbQP2  C8  10
IATOM    UbQP2  C9  11
IATOM    UbQP2  C10 12
IATOM    UbQP2  C11 13
IATOM    UbQP2 1H1M 14
IATOM    UbQP2 2H1M 15
IATOM    UbQP2 3H1M 16
IATOM    UbQP2 1H3M 17
IATOM    UbQP2 2H3M 18
IATOM    UbQP2 3H3M 19
IATOM    UbQP2 1H4M 20
IATOM    UbQP2 2H4M 21
IATOM    UbQP2 3H4M 22
IATOM    UbQP2 1H7  23
IATOM    UbQP2 2H7  24
IATOM    UbQP2  H8  25
IATOM    UbQP2 1H10 26
IATOM    UbQP2 2H10 27
IATOM    UbQP2 3H10 28
IATOM    UbQP2 1H11 29
IATOM    UbQP2 2H11 30
IATOM    UbQP2  O3  31
IATOM    UbQP2  O4  32
IATOM    UbQP2  O2  33
IATOM    UbQP2  O5  34
IATOM    UbQP2  HO5 35
IATOM    UbQS1  C1  0
IATOM    UbQS1  C2  1
IATOM    UbQS1  C3  2
IATOM    UbQS1  C4  3
IATOM    UbQS1  C5  4
IATOM    UbQS1  C6  5
IATOM    UbQS1  C1M 6
IATOM    UbQS1  C3M 7
IATOM    UbQS1  C4M 8
IATOM    UbQS1  C7  9
IATOM    UbQS1  C8  10
IATOM    UbQS1  C9  11
IATOM    UbQS1  C10 12
IATOM    UbQS1  C11 13
IATOM    UbQS1 1H1M 14
IATOM    UbQS1 2H1M 15
IATOM    UbQS1 3H1M 16
IATOM    UbQS1 1H3M 17
IATOM    UbQS1 2H3M 18
IATOM    UbQS1 3H3M 19
IATOM    UbQS1 1H4M 20
IATOM    UbQS1 2H4M 21
IATOM    UbQS1 3H4M 22
IATOM    UbQS1 1H7  23
IATOM    UbQS1 2H7  24
IATOM    UbQS1  H8  25
IATOM    UbQS1 1H10 26
IATOM    UbQS1 2H10 27
IATOM    UbQS1 3H10 28
IATOM    UbQS1 1H11 29
IATOM    UbQS1 2H11 30
IATOM    UbQS1  O3  31
IATOM    UbQS1  O4  32
IATOM    UbQS1  O2  33
IATOM    UbQS1  O5  34
IATOM    UbQS1  HO2 35
IATOM    UbQS2  C1  0
IATOM    UbQS2  C2  1
IATOM    UbQS2  C3  2
IATOM    UbQS2  C4  3
IATOM    UbQS2  C5  4
IATOM    UbQS2  C6  5
IATOM    UbQS2  C1M 6
IATOM    UbQS2  C3M 7
IATOM    UbQS2  C4M 8
IATOM    UbQS2  C7  9
IATOM    UbQS2  C8  10
IATOM    UbQS2  C9  11
IATOM    UbQS2  C10 12
IATOM    UbQS2  C11 13
IATOM    UbQS2 1H1M 14
IATOM    UbQS2 2H1M 15
IATOM    UbQS2 3H1M 16
IATOM    UbQS2 1H3M 17
IATOM    UbQS2 2H3M 18
IATOM    UbQS2 3H3M 19
IATOM    UbQS2 1H4M 20
IATOM    UbQS2 2H4M 21
IATOM    UbQS2 3H4M 22
IATOM    UbQS2 1H7  23
IATOM    UbQS2 2H7  24
IATOM    UbQS2  H8  25
IATOM    UbQS2 1H10 26
IATOM    UbQS2 2H10 27
IATOM    UbQS2 3H10 28
IATOM    UbQS2 1H11 29
IATOM    UbQS2 2H11 30
IATOM    UbQS2  O3  31
IATOM    UbQS2  O4  32
IATOM    UbQS2  O2  33
IATOM    UbQS2  O5  34
IATOM    UbQS2  HO5 35
IATOM    UbQH2  C1  0
IATOM    UbQH2  C2  1
IATOM    UbQH2  C3  2
IATOM    UbQH2  C4  3
IATOM    UbQH2  C5  4
IATOM    UbQH2  C6  5
IATOM    UbQH2  C1M 6
IATOM    UbQH2  C3M 7
IATOM    UbQH2  C4M 8
IATOM    UbQH2  C7  9
IATOM    UbQH2  C8  10
IATOM    UbQH2  C9  11
IATOM    UbQH2  C10 12
IATOM    UbQH2  C11 13
IATOM    UbQH2 1H1M 14
IATOM    UbQH2 2H1M 15
IATOM    UbQH2 3H1M 16
IATOM    UbQH2 1H3M 17
IATOM    UbQH2 2H3M 18
IATOM    UbQH2 3H3M 19
IATOM    UbQH2 1H4M 20
IATOM    UbQH2 2H4M 21
IATOM    UbQH2 3H4M 22
IATOM    UbQH2 1H7  23
IATOM    UbQH2 2H7  24
IATOM    UbQH2  H8  25
IATOM    UbQH2 1H10 26
IATOM    UbQH2 2H10 27
IATOM    UbQH2 3H10 28
IATOM    UbQH2 1H11 29
IATOM    UbQH2 2H11 30
IATOM    UbQH2  O3  31
IATOM    UbQH2  O4  32
IATOM    UbQH2  O2  33
IATOM    UbQH2  O5  34
IATOM    UbQH2  HO2 35
IATOM    UbQH2  HO5 36

ATOMNAME UbQBK    0  C12
ATOMNAME UbQBK    1  C13
ATOMNAME UbQBK    2  C14
ATOMNAME UbQBK    3  C15
ATOMNAME UbQBK    4  C16
ATOMNAME UbQBK    5  C17
ATOMNAME UbQBK    6  C18
ATOMNAME UbQBK    7  C19
ATOMNAME UbQBK    8  C20
ATOMNAME UbQBK    9  C21
ATOMNAME UbQBK   10  C22
ATOMNAME UbQBK   11  C23
ATOMNAME UbQBK   12  C24
ATOMNAME UbQBK   13  C25
ATOMNAME UbQBK   14  C26
ATOMNAME UbQBK   15  C27
ATOMNAME UbQBK   16  C28
ATOMNAME UbQBK   17  C29
ATOMNAME UbQBK   18  C30
ATOMNAME UbQBK   19  C31
ATOMNAME UbQ01    0  C1 
ATOMNAME UbQ01    1  C2 
ATOMNAME UbQ01    2  C3 
ATOMNAME UbQ01    3  C4 
ATOMNAME UbQ01    4  C5 
ATOMNAME UbQ01    5  C6 
ATOMNAME UbQ01    6  C1M
ATOMNAME UbQ01    7  C3M
ATOMNAME UbQ01    8  C4M
ATOMNAME UbQ01    9  C7 
ATOMNAME UbQ01   10  C8 
ATOMNAME UbQ01   11  C9 
ATOMNAME UbQ01   12  C10
ATOMNAME UbQ01   13  C11
ATOMNAME UbQ01   14 1H1M
ATOMNAME UbQ01   15 2H1M
ATOMNAME UbQ01   16 3H1M
ATOMNAME UbQ01   17 1H3M
ATOMNAME UbQ01   18 2H3M
ATOMNAME UbQ01   19 3H3M
ATOMNAME UbQ01   20 1H4M
ATOMNAME UbQ01   21 2H4M
ATOMNAME UbQ01   22 3H4M
ATOMNAME UbQ01   23 1H7 
ATOMNAME UbQ01   24 2H7 
ATOMNAME UbQ01   25  H8 
ATOMNAME UbQ01   26 1H10
ATOMNAME UbQ01   27 2H10
ATOMNAME UbQ01   28 3H10
ATOMNAME UbQ01   29 1H11
ATOMNAME UbQ01   30 2H11
ATOMNAME UbQ01   31  O2 
ATOMNAME UbQ01   32  O5 
ATOMNAME UbQ01   33  O3 
ATOMNAME UbQ01   34  O4 
ATOMNAME UbQ-1    0  C1 
ATOMNAME UbQ-1    1  C2 
ATOMNAME UbQ-1    2  C3 
ATOMNAME UbQ-1    3  C4 
ATOMNAME UbQ-1    4  C5 
ATOMNAME UbQ-1    5  C6 
ATOMNAME UbQ-1    6  C1M
ATOMNAME UbQ-1    7  C3M
ATOMNAME UbQ-1    8  C4M
ATOMNAME UbQ-1    9  C7 
ATOMNAME UbQ-1   10  C8 
ATOMNAME UbQ-1   11  C9 
ATOMNAME UbQ-1   12  C10
ATOMNAME UbQ-1   13  C11
ATOMNAME UbQ-1   14 1H1M
ATOMNAME UbQ-1   15 2H1M
ATOMNAME UbQ-1   16 3H1M
ATOMNAME UbQ-1   17 1H3M
ATOMNAME UbQ-1   18 2H3M
ATOMNAME UbQ-1   19 3H3M
ATOMNAME UbQ-1   20 1H4M
ATOMNAME UbQ-1   21 2H4M
ATOMNAME UbQ-1   22 3H4M
ATOMNAME UbQ-1   23 1H7 
ATOMNAME UbQ-1   24 2H7 
ATOMNAME UbQ-1   25  H8 
ATOMNAME UbQ-1   26 1H10
ATOMNAME UbQ-1   27 2H10
ATOMNAME UbQ-1   28 3H10
ATOMNAME UbQ-1   29 1H11
ATOMNAME UbQ-1   30 2H11
ATOMNAME UbQ-1   31  O2 
ATOMNAME UbQ-1   32  O5 
ATOMNAME UbQ-1   33  O3 
ATOMNAME UbQ-1   34  O4 
ATOMNAME UbQ-2    0  C1 
ATOMNAME UbQ-2    1  C2 
ATOMNAME UbQ-2    2  C3 
ATOMNAME UbQ-2    3  C4 
ATOMNAME UbQ-2    4  C5 
ATOMNAME UbQ-2    5  C6 
ATOMNAME UbQ-2    6  C1M
ATOMNAME UbQ-2    7  C3M
ATOMNAME UbQ-2    8  C4M
ATOMNAME UbQ-2    9  C7 
ATOMNAME UbQ-2   10  C8 
ATOMNAME UbQ-2   11  C9 
ATOMNAME UbQ-2   12  C10
ATOMNAME UbQ-2   13  C11
ATOMNAME UbQ-2   14 1H1M
ATOMNAME UbQ-2   15 2H1M
ATOMNAME UbQ-2   16 3H1M
ATOMNAME UbQ-2   17 1H3M
ATOMNAME UbQ-2   18 2H3M
ATOMNAME UbQ-2   19 3H3M
ATOMNAME UbQ-2   20 1H4M
ATOMNAME UbQ-2   21 2H4M
ATOMNAME UbQ-2   22 3H4M
ATOMNAME UbQ-2   23 1H7 
ATOMNAME UbQ-2   24 2H7 
ATOMNAME UbQ-2   25  H8 
ATOMNAME UbQ-2   26 1H10
ATOMNAME UbQ-2   27 2H10
ATOMNAME UbQ-2   28 3H10
ATOMNAME UbQ-2   29 1H11
ATOMNAME UbQ-2   30 2H11
ATOMNAME UbQ-2   31  O2 
ATOMNAME UbQ-2   32  O5 
ATOMNAME UbQ-2   33  O3 
ATOMNAME UbQ-2   34  O4 
ATOMNAME UbQP1    0  C1 
ATOMNAME UbQP1    1  C2 
ATOMNAME UbQP1    2  C3 
ATOMNAME UbQP1    3  C4 
ATOMNAME UbQP1    4  C5 
ATOMNAME UbQP1    5  C6 
ATOMNAME UbQP1    6  C1M
ATOMNAME UbQP1    7  C3M
ATOMNAME UbQP1    8  C4M
ATOMNAME UbQP1    9  C7 
ATOMNAME UbQP1   10  C8 
ATOMNAME UbQP1   11  C9 
ATOMNAME UbQP1   12  C10
ATOMNAME UbQP1   13  C11
ATOMNAME UbQP1   14 1H1M
ATOMNAME UbQP1   15 2H1M
ATOMNAME UbQP1   16 3H1M
ATOMNAME UbQP1   17 1H3M
ATOMNAME UbQP1   18 2H3M
ATOMNAME UbQP1   19 3H3M
ATOMNAME UbQP1   20 1H4M
ATOMNAME UbQP1   21 2H4M
ATOMNAME UbQP1   22 3H4M
ATOMNAME UbQP1   23 1H7 
ATOMNAME UbQP1   24 2H7 
ATOMNAME UbQP1   25  H8 
ATOMNAME UbQP1   26 1H10
ATOMNAME UbQP1   27 2H10
ATOMNAME UbQP1   28 3H10
ATOMNAME UbQP1   29 1H11
ATOMNAME UbQP1   30 2H11
ATOMNAME UbQP1   31  O3 
ATOMNAME UbQP1   32  O4 
ATOMNAME UbQP1   33  O2 
ATOMNAME UbQP1   34  O5 
ATOMNAME UbQP1   35  HO2
ATOMNAME UbQP2    0  C1 
ATOMNAME UbQP2    1  C2 
ATOMNAME UbQP2    2  C3 
ATOMNAME UbQP2    3  C4 
ATOMNAME UbQP2    4  C5 
ATOMNAME UbQP2    5  C6 
ATOMNAME UbQP2    6  C1M
ATOMNAME UbQP2    7  C3M
ATOMNAME UbQP2    8  C4M
ATOMNAME UbQP2    9  C7 
ATOMNAME UbQP2   10  C8 
ATOMNAME UbQP2   11  C9 
ATOMNAME UbQP2   12  C10
ATOMNAME UbQP2   13  C11
ATOMNAME UbQP2   14 1H1M
ATOMNAME UbQP2   15 2H1M
ATOMNAME UbQP2   16 3H1M
ATOMNAME UbQP2   17 1H3M
ATOMNAME UbQP2   18 2H3M
ATOMNAME UbQP2   19 3H3M
ATOMNAME UbQP2   20 1H4M
ATOMNAME UbQP2   21 2H4M
ATOMNAME UbQP2   22 3H4M
ATOMNAME UbQP2   23 1H7 
ATOMNAME UbQP2   24 2H7 
ATOMNAME UbQP2   25  H8 
ATOMNAME UbQP2   26 1H10
ATOMNAME UbQP2   27 2H10
ATOMNAME UbQP2   28 3H10
ATOMNAME UbQP2   29 1H11
ATOMNAME UbQP2   30 2H11
ATOMNAME UbQP2   31  O3 
ATOMNAME UbQP2   32  O4 
ATOMNAME UbQP2   33  O2 
ATOMNAME UbQP2   34  O5 
ATOMNAME UbQP2   35  HO5
ATOMNAME UbQS1    0  C1 
ATOMNAME UbQS1    1  C2 
ATOMNAME UbQS1    2  C3 
ATOMNAME UbQS1    3  C4 
ATOMNAME UbQS1    4  C5 
ATOMNAME UbQS1    5  C6 
ATOMNAME UbQS1    6  C1M
ATOMNAME UbQS1    7  C3M
ATOMNAME UbQS1    8  C4M
ATOMNAME UbQS1    9  C7 
ATOMNAME UbQS1   10  C8 
ATOMNAME UbQS1   11  C9 
ATOMNAME UbQS1   12  C10
ATOMNAME UbQS1   13  C11
ATOMNAME UbQS1   14 1H1M
ATOMNAME UbQS1   15 2H1M
ATOMNAME UbQS1   16 3H1M
ATOMNAME UbQS1   17 1H3M
ATOMNAME UbQS1   18 2H3M
ATOMNAME UbQS1   19 3H3M
ATOMNAME UbQS1   20 1H4M
ATOMNAME UbQS1   21 2H4M
ATOMNAME UbQS1   22 3H4M
ATOMNAME UbQS1   23 1H7 
ATOMNAME UbQS1   24 2H7 
ATOMNAME UbQS1   25  H8 
ATOMNAME UbQS1   26 1H10
ATOMNAME UbQS1   27 2H10
ATOMNAME UbQS1   28 3H10
ATOMNAME UbQS1   29 1H11
ATOMNAME UbQS1   30 2H11
ATOMNAME UbQS1   31  O3 
ATOMNAME UbQS1   32  O4 
ATOMNAME UbQS1   33  O2 
ATOMNAME UbQS1   34  O5 
ATOMNAME UbQS1   35  HO2
ATOMNAME UbQS2    0  C1 
ATOMNAME UbQS2    1  C2 
ATOMNAME UbQS2    2  C3 
ATOMNAME UbQS2    3  C4 
ATOMNAME UbQS2    4  C5 
ATOMNAME UbQS2    5  C6 
ATOMNAME UbQS2    6  C1M
ATOMNAME UbQS2    7  C3M
ATOMNAME UbQS2    8  C4M
ATOMNAME UbQS2    9  C7 
ATOMNAME UbQS2   10  C8 
ATOMNAME UbQS2   11  C9 
ATOMNAME UbQS2   12  C10
ATOMNAME UbQS2   13  C11
ATOMNAME UbQS2   14 1H1M
ATOMNAME UbQS2   15 2H1M
ATOMNAME UbQS2   16 3H1M
ATOMNAME UbQS2   17 1H3M
ATOMNAME UbQS2   18 2H3M
ATOMNAME UbQS2   19 3H3M
ATOMNAME UbQS2   20 1H4M
ATOMNAME UbQS2   21 2H4M
ATOMNAME UbQS2   22 3H4M
ATOMNAME UbQS2   23 1H7 
ATOMNAME UbQS2   24 2H7 
ATOMNAME UbQS2   25  H8 
ATOMNAME UbQS2   26 1H10
ATOMNAME UbQS2   27 2H10
ATOMNAME UbQS2   28 3H10
ATOMNAME UbQS2   29 1H11
ATOMNAME UbQS2   30 2H11
ATOMNAME UbQS2   31  O3 
ATOMNAME UbQS2   32  O4 
ATOMNAME UbQS2   33  O2 
ATOMNAME UbQS2   34  O5 
ATOMNAME UbQS2   35  HO5
ATOMNAME UbQH2    0  C1 
ATOMNAME UbQH2    1  C2 
ATOMNAME UbQH2    2  C3 
ATOMNAME UbQH2    3  C4 
ATOMNAME UbQH2    4  C5 
ATOMNAME UbQH2    5  C6 
ATOMNAME UbQH2    6  C1M
ATOMNAME UbQH2    7  C3M
ATOMNAME UbQH2    8  C4M
ATOMNAME UbQH2    9  C7 
ATOMNAME UbQH2   10  C8 
ATOMNAME UbQH2   11  C9 
ATOMNAME UbQH2   12  C10
ATOMNAME UbQH2   13  C11
ATOMNAME UbQH2   14 1H1M
ATOMNAME UbQH2   15 2H1M
ATOMNAME UbQH2   16 3H1M
ATOMNAME UbQH2   17 1H3M
ATOMNAME UbQH2   18 2H3M
ATOMNAME UbQH2   19 3H3M
ATOMNAME UbQH2   20 1H4M
ATOMNAME UbQH2   21 2H4M
ATOMNAME UbQH2   22 3H4M
ATOMNAME UbQH2   23 1H7 
ATOMNAME UbQH2   24 2H7 
ATOMNAME UbQH2   25  H8 
ATOMNAME UbQH2   26 1H10
ATOMNAME UbQH2   27 2H10
ATOMNAME UbQH2   28 3H10
ATOMNAME UbQH2   29 1H11
ATOMNAME UbQH2   30 2H11
ATOMNAME UbQH2   31  O3 
ATOMNAME UbQH2   32  O4 
ATOMNAME UbQH2   33  O2 
ATOMNAME UbQH2   34  O5 
ATOMNAME UbQH2   35  HO2
ATOMNAME UbQH2   36  HO5
#27 UbiQuinone conformer setting
#Zhenyu Zhu 12/12/03
#1.Basic Conformer Information: name, pka, em, rxn.
#23456789A123456789B123456789C
#corrected rxn to kcal/mol 1/10/04 mg
PROTON   UbQ01      0
PROTON   UbQ-1      0
PROTON   UbQ-2      0
PROTON   UbQP1      1
PROTON   UbQP2      1
PROTON   UbQS1      1
PROTON   UbQS2      1
PROTON   UbQH2      2

PKA      UbQ01      0.0
PKA      UbQ-1      0.0
PKA      UbQ-2      0.0
PKA      UbQP1      0.95
PKA      UbQP2      0.95
PKA      UbQS1      4.90
PKA      UbQS2      4.90
PKA      UbQH2      3.98

ELECTRON UbQ01      0
ELECTRON UbQ-1      1
ELECTRON UbQ-2      1
ELECTRON UbQP1      1
ELECTRON UbQP2      1
ELECTRON UbQS1      2
ELECTRON UbQS2      2
ELECTRON UbQH2      2

EM       UbQ01      0.0
EM       UbQ-1      -145
EM       UbQ-2      -170
EM       UbQP1      88
EM       UbQP2      88
EM       UbQS1      63
EM       UbQS2      63
EM       UbQH2      294.

RXN      UbQ01      -3.56      
RXN      UbQ-1      -18.10     
RXN      UbQ-2      -59.86     
RXN      UbQP1      -2.91      
RXN      UbQP2      -3.23      
RXN      UbQS1      -19.82     
RXN      UbQS2      -19.03     
RXN      UbQH2      -4.07      

#2.Structure Connectivity
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
CONNECT  UbQBK  C12 sp2       0     C11 0     C13 
CONNECT  UbQBK  C13 sp2       0     C12 0     C14 
CONNECT  UbQBK  C14 sp3       0     C13 0     C15 0     C16 
CONNECT  UbQBK  C15 sp3       0     C14      
CONNECT  UbQBK  C16 sp3       0     C14 0     C17 
CONNECT  UbQBK  C17 sp2       0     C14 0     C17 
CONNECT  UbQBK  C18 sp2       0     C17 0     C19      
CONNECT  UbQBK  C19 sp3       0     C18 0     C20 0     C21 
CONNECT  UbQBK  C20 sp3       0     C19           
CONNECT  UbQBK  C21 sp3       0     C19 0     C22 
CONNECT  UbQBK  C22 sp2       0     C21 0     C23      
CONNECT  UbQBK  C23 sp2       0     C22 0     C24      
CONNECT  UbQBK  C24 sp3       0     C23 0     C25 0     C26 
CONNECT  UbQBK  C25 sp3       0     C24      
CONNECT  UbQBK  C26 sp3       0     C24 0     C27      
CONNECT  UbQBK  C27 sp2       0     C26 0     C28      
CONNECT  UbQBK  C28 sp2       0     C27 0     C29      
CONNECT  UbQBK  C29 sp3       0     C28 0     C30 0     C31 
CONNECT  UbQBK  C30 sp3       0     C29      
CONNECT  UbQBK  C31 sp3       0     C29  

#UbQ01----neutral quinone //proton #:0; electron #:0
CONNECT  UbQ01  C1  sp2       0     C2  0     C6  0     C1M 
CONNECT  UbQ01  C2  sp2       0     C1  0     C3  0     O2  
CONNECT  UbQ01  C3  sp2       0     C2  0     C4  0     O3  
CONNECT  UbQ01  C4  sp2       0     C3  0     C5  0     O4  
CONNECT  UbQ01  C5  sp2       0     C4  0     C6  0     O5  
CONNECT  UbQ01  C6  sp2       0     C5  0     C1  0     C7
CONNECT  UbQ01  C1M sp3       0     C1  0    1H1M 0    2H1M 0    3H1M 
CONNECT  UbQ01  C3M sp3       0     C3  0    1H3M 0    2H3M 0    3H3M 
CONNECT  UbQ01  C4M sp3       0     C4  0    1H4M 0    2H4M 0    3H4M 
CONNECT  UbQ01  C7  sp3       0     C6  0     C8  0    1H7  0    2H7  
CONNECT  UbQ01  C8  sp2       0     C7  0     C9  0     H8  
CONNECT  UbQ01  C9  sp2       0     C8  0     C10 0     C11 
CONNECT  UbQ01  C10 sp3       0     C9  0    1H10 0    2H10 0    3H10 
CONNECT  UbQ01  C11 sp3       0     C9  0     C12 0    1H11 0    2H11         
CONNECT  UbQ01 1H1M s         0     C1M           
CONNECT  UbQ01 2H1M s         0     C1M           
CONNECT  UbQ01 3H1M s         0     C1M           
CONNECT  UbQ01 1H3M s         0     C3M           
CONNECT  UbQ01 2H3M s         0     C3M           
CONNECT  UbQ01 3H3M s         0     C3M           
CONNECT  UbQ01 1H4M s         0     C4M           
CONNECT  UbQ01 2H4M s         0     C4M           
CONNECT  UbQ01 3H4M s         0     C4M           
CONNECT  UbQ01 1H7  s         0     C7  
CONNECT  UbQ01 2H7  s         0     C7  
CONNECT  UbQ01  H8  s         0     C8  
CONNECT  UbQ01 1H10 s         0     C10 
CONNECT  UbQ01 2H10 s         0     C10      
CONNECT  UbQ01 3H10 s         0     C10 
CONNECT  UbQ01 1H11 s         0     C11 
CONNECT  UbQ01 2H11 s         0     C11 
CONNECT  UbQ01  O2  sp2       0     C2 
CONNECT  UbQ01  O5  sp2       0     C5
CONNECT  UbQ01  O3  sp2       0     C3  0    C3M
CONNECT  UbQ01  O4  sp2       0     C4  0    C4M

#UbQ-1----semiquone quinone //proton #:0; electron #:-1
CONNECT  UbQ-1  C1  sp2       0     C2  0     C6  0     C1M 
CONNECT  UbQ-1  C2  sp2       0     C1  0     C3  0     O2  
CONNECT  UbQ-1  C3  sp2       0     C2  0     C4  0     O3  
CONNECT  UbQ-1  C4  sp2       0     C3  0     C5  0     O4  
CONNECT  UbQ-1  C5  sp2       0     C4  0     C6  0     O5  
CONNECT  UbQ-1  C6  sp2       0     C5  0     C1  0     C7  
CONNECT  UbQ-1  C1M sp3       0     C1  0    1H1M 0    2H1M 0    3H1M 
CONNECT  UbQ-1  C3M sp3       0     C3  0    1H3M 0    2H3M 0    3H3M 
CONNECT  UbQ-1  C4M sp3       0     C4  0    1H4M 0    2H4M 0    3H4M 
CONNECT  UbQ-1  C7  sp3       0     C6  0     C8  0    1H7  0    2H7  
CONNECT  UbQ-1  C8  sp2       0     C7  0     C9  0     H8  
CONNECT  UbQ-1  C9  sp2       0     C8  0     C10 0     C11 
CONNECT  UbQ-1  C10 sp3       0     C9  0    1H10 0    2H10 0    3H10 
CONNECT  UbQ-1  C11 sp3       0     C9  0     C12 0    1H11 0    2H11         
CONNECT  UbQ-1 1H1M s         0     C1M           
CONNECT  UbQ-1 2H1M s         0     C1M           
CONNECT  UbQ-1 3H1M s         0     C1M           
CONNECT  UbQ-1 1H3M s         0     C3M           
CONNECT  UbQ-1 2H3M s         0     C3M           
CONNECT  UbQ-1 3H3M s         0     C3M           
CONNECT  UbQ-1 1H4M s         0     C4M           
CONNECT  UbQ-1 2H4M s         0     C4M           
CONNECT  UbQ-1 3H4M s         0     C4M           
CONNECT  UbQ-1 1H7  s         0     C7  
CONNECT  UbQ-1 2H7  s         0     C7  
CONNECT  UbQ-1  H8  s         0     C8  
CONNECT  UbQ-1 1H10 s         0     C10 
CONNECT  UbQ-1 2H10 s         0     C10      
CONNECT  UbQ-1 3H10 s         0     C10 
CONNECT  UbQ-1 1H11 s         0     C11 
CONNECT  UbQ-1 2H11 s         0     C11 
CONNECT  UbQ-1  O2  sp2       0     C2
CONNECT  UbQ-1  O5  sp2       0     C5
CONNECT  UbQ-1  O3  sp2       0     C3  0     C3M
CONNECT  UbQ-1  O4  sp2       0     C4  0     C4M

#UbQ-2----//proton #:0; electron #:-2
CONNECT  UbQ-2  C1  sp2       0     C2  0     C6  0     C1M 
CONNECT  UbQ-2  C2  sp2       0     C1  0     C3  0     O2  
CONNECT  UbQ-2  C3  sp2       0     C2  0     C4  0     O3  
CONNECT  UbQ-2  C4  sp2       0     C3  0     C5  0     O4  
CONNECT  UbQ-2  C5  sp2       0     C4  0     C6  0     O5  
CONNECT  UbQ-2  C6  sp2       0     C5  0     C1  0     C7  
CONNECT  UbQ-2  C1M sp3       0     C1  0    1H1M 0    2H1M 0    3H1M 
CONNECT  UbQ-2  C3M sp3       0     C3  0    1H3M 0    2H3M 0    3H3M 
CONNECT  UbQ-2  C4M sp3       0     C4  0    1H4M 0    2H4M 0    3H4M 
CONNECT  UbQ-2  C7  sp3       0     C6  0     C8  0    1H7  0    2H7  
CONNECT  UbQ-2  C8  sp2       0     C7  0     C9  0     H8  
CONNECT  UbQ-2  C9  sp2       0     C8  0     C10 0     C11 
CONNECT  UbQ-2  C10 sp3       0     C9  0    1H10 0    2H10 0    3H10 
CONNECT  UbQ-2  C11 sp3       0     C9  0     C12 0    1H11 0    2H11         
CONNECT  UbQ-2 1H1M s         0     C1M           
CONNECT  UbQ-2 2H1M s         0     C1M           
CONNECT  UbQ-2 3H1M s         0     C1M           
CONNECT  UbQ-2 1H3M s         0     C3M           
CONNECT  UbQ-2 2H3M s         0     C3M           
CONNECT  UbQ-2 3H3M s         0     C3M           
CONNECT  UbQ-2 1H4M s         0     C4M           
CONNECT  UbQ-2 2H4M s         0     C4M           
CONNECT  UbQ-2 3H4M s         0     C4M           
CONNECT  UbQ-2 1H7  s         0     C7  
CONNECT  UbQ-2 2H7  s         0     C7  
CONNECT  UbQ-2  H8  s         0     C8  
CONNECT  UbQ-2 1H10 s         0     C10 
CONNECT  UbQ-2 2H10 s         0     C10      
CONNECT  UbQ-2 3H10 s         0     C10 
CONNECT  UbQ-2 1H11 s         0     C11 
CONNECT  UbQ-2 2H11 s         0     C11 
CONNECT  UbQ-2  O2  sp2       0     C2 
CONNECT  UbQ-2  O5  sp2       0     C5
CONNECT  UbQ-2  O3  sp2       0     C3  0     C3M
CONNECT  UbQ-2  O4  sp2       0     C4  0     C4M


#UbQP1----//proton #:1; electron #:-1
CONNECT  UbQP1  C1  sp2       0     C2  0     C6  0     C1M 
CONNECT  UbQP1  C2  sp2       0     C1  0     C3  0     O2  
CONNECT  UbQP1  C3  sp2       0     C2  0     C4  0     O3  
CONNECT  UbQP1  C4  sp2       0     C3  0     C5  0     O4  
CONNECT  UbQP1  C5  sp2       0     C4  0     C6  0     O5  
CONNECT  UbQP1  C6  sp2       0     C5  0     C1  0     C7  
CONNECT  UbQP1  C1M sp3       0     C1  0    1H1M 0    2H1M 0    3H1M 
CONNECT  UbQP1  C3M sp3       0     C3  0    1H3M 0    2H3M 0    3H3M 
CONNECT  UbQP1  C4M sp3       0     C4  0    1H4M 0    2H4M 0    3H4M 
CONNECT  UbQP1  C7  sp3       0     C6  0     C8  0    1H7  0    2H7  
CONNECT  UbQP1  C8  sp2       0     C7  0     C9  0     H8  
CONNECT  UbQP1  C9  sp2       0     C8  0     C10 0     C11 
CONNECT  UbQP1  C10 sp3       0     C9  0    1H10 0    2H10 0    3H10 
CONNECT  UbQP1  C11 sp3       0     C9  0     C12 0    1H11 0    2H11         
CONNECT  UbQP1 1H1M s         0     C1M           
CONNECT  UbQP1 2H1M s         0     C1M           
CONNECT  UbQP1 3H1M s         0     C1M           
CONNECT  UbQP1 1H3M s         0     C3M           
CONNECT  UbQP1 2H3M s         0     C3M           
CONNECT  UbQP1 3H3M s         0     C3M           
CONNECT  UbQP1 1H4M s         0     C4M           
CONNECT  UbQP1 2H4M s         0     C4M           
CONNECT  UbQP1 3H4M s         0     C4M           
CONNECT  UbQP1 1H7  s         0     C7  
CONNECT  UbQP1 2H7  s         0     C7  
CONNECT  UbQP1  H8  s         0     C8  
CONNECT  UbQP1 1H10 s         0     C10 
CONNECT  UbQP1 2H10 s         0     C10      
CONNECT  UbQP1 3H10 s         0     C10 
CONNECT  UbQP1 1H11 s         0     C11 
CONNECT  UbQP1 2H11 s         0     C11 
CONNECT  UbQP1  O3  sp2       0     C3  0     C3M
CONNECT  UbQP1  O4  sp2       0     C4  0     C4M
CONNECT  UbQP1  O2  sp2       0     C2  0     HO2
CONNECT  UbQP1  O5  sp2       0     C5
CONNECT  UbQP1  HO2 s         0     O2 
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
#-------|-----|----|----|----|----|----|---------|---------|---------|----
#        CONF  ATOM ATOM ATOM ATOM      phi0(min)  n_fold   Amplitude(barrier,kcal/mol)    
DONOR    UbQP1  HO2  O2 

#UbQP2----//proton #:1; electron #:-1
CONNECT  UbQP2  C1  sp2       0     C2  0     C6  0     C1M 
CONNECT  UbQP2  C2  sp2       0     C1  0     C3  0     O2  
CONNECT  UbQP2  C3  sp2       0     C2  0     C4  0     O3  
CONNECT  UbQP2  C4  sp2       0     C3  0     C5  0     O4  
CONNECT  UbQP2  C5  sp2       0     C4  0     C6  0     O5  
CONNECT  UbQP2  C6  sp2       0     C5  0     C1  0     C7  
CONNECT  UbQP2  C1M sp3       0     C1  0    1H1M 0    2H1M 0    3H1M 
CONNECT  UbQP2  C3M sp3       0     C3  0    1H3M 0    2H3M 0    3H3M 
CONNECT  UbQP2  C4M sp3       0     C4  0    1H4M 0    2H4M 0    3H4M 
CONNECT  UbQP2  C7  sp3       0     C6  0     C8  0    1H7  0    2H7  
CONNECT  UbQP2  C8  sp2       0     C7  0     C9  0     H8  
CONNECT  UbQP2  C9  sp2       0     C8  0     C10 0     C11 
CONNECT  UbQP2  C10 sp3       0     C9  0    1H10 0    2H10 0    3H10 
CONNECT  UbQP2  C11 sp3       0     C9  0     C12 0    1H11 0    2H11         
CONNECT  UbQP2 1H1M s         0     C1M           
CONNECT  UbQP2 2H1M s         0     C1M           
CONNECT  UbQP2 3H1M s         0     C1M           
CONNECT  UbQP2 1H3M s         0     C3M           
CONNECT  UbQP2 2H3M s         0     C3M           
CONNECT  UbQP2 3H3M s         0     C3M           
CONNECT  UbQP2 1H4M s         0     C4M           
CONNECT  UbQP2 2H4M s         0     C4M           
CONNECT  UbQP2 3H4M s         0     C4M           
CONNECT  UbQP2 1H7  s         0     C7  
CONNECT  UbQP2 2H7  s         0     C7  
CONNECT  UbQP2  H8  s         0     C8  
CONNECT  UbQP2 1H10 s         0     C10 
CONNECT  UbQP2 2H10 s         0     C10      
CONNECT  UbQP2 3H10 s         0     C10 
CONNECT  UbQP2 1H11 s         0     C11 
CONNECT  UbQP2 2H11 s         0     C11 
CONNECT  UbQP2  O3  sp2       0     C3  0     C3M
CONNECT  UbQP2  O4  sp2       0     C4  0     C4M
CONNECT  UbQP2  O2  sp2       0     C2
CONNECT  UbQP2  O5  sp2       0     C5  0     HO5
CONNECT  UbQP2  HO5 s         0     O5 
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
#-------|-----|----|----|----|----|----|---------|---------|---------|----
#        CONF  ATOM ATOM ATOM ATOM      phi0(min)  n_fold   Amplitude(barrier,kcal/mol)    
DONOR    UbQP2  HO5  O5 


#UbQS1----//proton #:1; electron #:-2
CONNECT  UbQS1  C1  sp2       0     C2  0     C6  0     C1M 
CONNECT  UbQS1  C2  sp2       0     C1  0     C3  0     O2  
CONNECT  UbQS1  C3  sp2       0     C2  0     C4  0     O3  
CONNECT  UbQS1  C4  sp2       0     C3  0     C5  0     O4  
CONNECT  UbQS1  C5  sp2       0     C4  0     C6  0     O5  
CONNECT  UbQS1  C6  sp2       0     C5  0     C1  0     C7  
CONNECT  UbQS1  C1M sp3       0     C1  0    1H1M 0    2H1M 0    3H1M 
CONNECT  UbQS1  C3M sp3       0     C3  0    1H3M 0    2H3M 0    3H3M 
CONNECT  UbQS1  C4M sp3       0     C4  0    1H4M 0    2H4M 0    3H4M 
CONNECT  UbQS1  C7  sp3       0     C6  0     C8  0    1H7  0    2H7  
CONNECT  UbQS1  C8  sp2       0     C7  0     C9  0     H8  
CONNECT  UbQS1  C9  sp2       0     C8  0     C10 0     C11 
CONNECT  UbQS1  C10 sp3       0     C9  0    1H10 0    2H10 0    3H10 
CONNECT  UbQS1  C11 sp3       0     C9  0     C12 0    1H11 0    2H11         
CONNECT  UbQS1 1H1M s         0     C1M           
CONNECT  UbQS1 2H1M s         0     C1M           
CONNECT  UbQS1 3H1M s         0     C1M           
CONNECT  UbQS1 1H3M s         0     C3M           
CONNECT  UbQS1 2H3M s         0     C3M           
CONNECT  UbQS1 3H3M s         0     C3M           
CONNECT  UbQS1 1H4M s         0     C4M           
CONNECT  UbQS1 2H4M s         0     C4M           
CONNECT  UbQS1 3H4M s         0     C4M           
CONNECT  UbQS1 1H7  s         0     C7  
CONNECT  UbQS1 2H7  s         0     C7  
CONNECT  UbQS1  H8  s         0     C8  
CONNECT  UbQS1 1H10 s         0     C10 
CONNECT  UbQS1 2H10 s         0     C10      
CONNECT  UbQS1 3H10 s         0     C10 
CONNECT  UbQS1 1H11 s         0     C11 
CONNECT  UbQS1 2H11 s         0     C11 
CONNECT  UbQS1  O3  sp2       0     C3  0     C3M
CONNECT  UbQS1  O4  sp2       0     C4  0     C4M
CONNECT  UbQS1  O2  sp2       0     C2  0     HO2
CONNECT  UbQS1  O5  sp2       0     C5
CONNECT  UbQS1  HO2 s         0     O2 
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
#-------|-----|----|----|----|----|----|---------|---------|---------|----
#        CONF  ATOM ATOM ATOM ATOM      phi0(min)  n_fold   Amplitude(barrier,kcal/mol)    
DONOR    UbQS1  HO2  O2 


#UbQS2----//proton #:1; electron #:-2
CONNECT  UbQS2  C1  sp2       0     C2  0     C6  0     C1M 
CONNECT  UbQS2  C2  sp2       0     C1  0     C3  0     O2  
CONNECT  UbQS2  C3  sp2       0     C2  0     C4  0     O3  
CONNECT  UbQS2  C4  sp2       0     C3  0     C5  0     O4  
CONNECT  UbQS2  C5  sp2       0     C4  0     C6  0     O5  
CONNECT  UbQS2  C6  sp2       0     C5  0     C1  0     C7  
CONNECT  UbQS2  C1M sp3       0     C1  0    1H1M 0    2H1M 0    3H1M 
CONNECT  UbQS2  C3M sp3       0     C3  0    1H3M 0    2H3M 0    3H3M 
CONNECT  UbQS2  C4M sp3       0     C4  0    1H4M 0    2H4M 0    3H4M 
CONNECT  UbQS2  C7  sp3       0     C6  0     C8  0    1H7  0    2H7  
CONNECT  UbQS2  C8  sp2       0     C7  0     C9  0     H8  
CONNECT  UbQS2  C9  sp2       0     C8  0     C10 0     C11 
CONNECT  UbQS2  C10 sp3       0     C9  0    1H10 0    2H10 0    3H10 
CONNECT  UbQS2  C11 sp3       0     C9  0     C12 0    1H11 0    2H11         
CONNECT  UbQS2 1H1M s         0     C1M           
CONNECT  UbQS2 2H1M s         0     C1M           
CONNECT  UbQS2 3H1M s         0     C1M           
CONNECT  UbQS2 1H3M s         0     C3M           
CONNECT  UbQS2 2H3M s         0     C3M           
CONNECT  UbQS2 3H3M s         0     C3M           
CONNECT  UbQS2 1H4M s         0     C4M           
CONNECT  UbQS2 2H4M s         0     C4M           
CONNECT  UbQS2 3H4M s         0     C4M           
CONNECT  UbQS2 1H7  s         0     C7  
CONNECT  UbQS2 2H7  s         0     C7  
CONNECT  UbQS2  H8  s         0     C8  
CONNECT  UbQS2 1H10 s         0     C10 
CONNECT  UbQS2 2H10 s         0     C10      
CONNECT  UbQS2 3H10 s         0     C10 
CONNECT  UbQS2 1H11 s         0     C11 
CONNECT  UbQS2 2H11 s         0     C11 
CONNECT  UbQS2  O3  sp2       0     C3  0     C3M
CONNECT  UbQS2  O4  sp2       0     C4  0     C4M
CONNECT  UbQS2  O2  sp2       0     C2 
CONNECT  UbQS2  O5  sp2       0     C5  0     HO5
CONNECT  UbQS2  HO5 s         0     O5
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
#-------|-----|----|----|----|----|----|---------|---------|---------|----
#        CONF  ATOM ATOM ATOM ATOM      phi0(min)  n_fold   Amplitude(barrier,kcal/mol)    
DONOR    UbQS2  HO5  O5 

#UbQH2----//proton #:2; electron #:-2
CONNECT  UbQH2  C1  sp2       0     C2  0     C6  0     C1M 
CONNECT  UbQH2  C2  sp2       0     C1  0     C3  0     O2  
CONNECT  UbQH2  C3  sp2       0     C2  0     C4  0     O3  
CONNECT  UbQH2  C4  sp2       0     C3  0     C5  0     O4  
CONNECT  UbQH2  C5  sp2       0     C4  0     C6  0     O5  
CONNECT  UbQH2  C6  sp2       0     C5  0     C1  0     C7  
CONNECT  UbQH2  C1M sp3       0     C1  0    1H1M 0    2H1M 0    3H1M 
CONNECT  UbQH2  C3M sp3       0     C3  0    1H3M 0    2H3M 0    3H3M 
CONNECT  UbQH2  C4M sp3       0     C4  0    1H4M 0    2H4M 0    3H4M 
CONNECT  UbQH2  C7  sp3       0     C6  0     C8  0    1H7  0    2H7  
CONNECT  UbQH2  C8  sp2       0     C7  0     C9  0     H8  
CONNECT  UbQH2  C9  sp2       0     C8  0     C10 0     C11 
CONNECT  UbQH2  C10 sp3       0     C9  0    1H10 0    2H10 0    3H10 
CONNECT  UbQH2  C11 sp3       0     C9  0     C12 0    1H11 0    2H11         
CONNECT  UbQH2 1H1M s         0     C1M           
CONNECT  UbQH2 2H1M s         0     C1M           
CONNECT  UbQH2 3H1M s         0     C1M           
CONNECT  UbQH2 1H3M s         0     C3M           
CONNECT  UbQH2 2H3M s         0     C3M           
CONNECT  UbQH2 3H3M s         0     C3M           
CONNECT  UbQH2 1H4M s         0     C4M           
CONNECT  UbQH2 2H4M s         0     C4M           
CONNECT  UbQH2 3H4M s         0     C4M           
CONNECT  UbQH2 1H7  s         0     C7  
CONNECT  UbQH2 2H7  s         0     C7  
CONNECT  UbQH2  H8  s         0     C8  
CONNECT  UbQH2 1H10 s         0     C10 
CONNECT  UbQH2 2H10 s         0     C10      
CONNECT  UbQH2 3H10 s         0     C10 
CONNECT  UbQH2 1H11 s         0     C11 
CONNECT  UbQH2 2H11 s         0     C11 
CONNECT  UbQH2  O3  sp2       0     C3  0     C3M
CONNECT  UbQH2  O4  sp2       0     C4  0     C4M
CONNECT  UbQH2  O2  sp2       0     C2  0     HO2 
CONNECT  UbQH2  O5  sp2       0     C5  0     HO5 
CONNECT  UbQH2  HO2 s         0     O2 
CONNECT  UbQH2  HO5 s         0     O5 

#3.Atom Parameters: Partial Charges and Radii
#23456789A123456789B123456789C
RADIUS   UbQ    C1  1.80
RADIUS   UbQ    C2  1.80
RADIUS   UbQ    C3  1.80
RADIUS   UbQ    C4  1.80
RADIUS   UbQ    C5  1.80
RADIUS   UbQ    C6  1.80
RADIUS   UbQ    C1M 1.80
RADIUS   UbQ    C3M 1.80
RADIUS   UbQ    C4M 1.80
RADIUS   UbQ    C7  1.80
RADIUS   UbQ    C8  1.80
RADIUS   UbQ    C9  1.80
RADIUS   UbQ    C10 1.80
RADIUS   UbQ    C11 1.80
RADIUS   UbQ    C12 1.80
RADIUS   UbQ    C13 1.80
RADIUS   UbQ    C14 1.80
RADIUS   UbQ    C15 1.80
RADIUS   UbQ    C16 1.80
RADIUS   UbQ    C17 1.80
RADIUS   UbQ    C18 1.80
RADIUS   UbQ    C19 1.80
RADIUS   UbQ    C20 1.80
RADIUS   UbQ    C21 1.80
RADIUS   UbQ    C22 1.80
RADIUS   UbQ    C23 1.80
RADIUS   UbQ    C24 1.80
RADIUS   UbQ    C25 1.80
RADIUS   UbQ    C26 1.80
RADIUS   UbQ    C27 1.80
RADIUS   UbQ    C28 1.80
RADIUS   UbQ    C29 1.80
RADIUS   UbQ    C30 1.80
RADIUS   UbQ    C31 1.80
RADIUS   UbQ   1H1M 1.20
RADIUS   UbQ   2H1M 1.20
RADIUS   UbQ   3H1M 1.20
RADIUS   UbQ   1H3M 1.20
RADIUS   UbQ   2H3M 1.20
RADIUS   UbQ   3H3M 1.20
RADIUS   UbQ   1H4M 1.20
RADIUS   UbQ   2H4M 1.20
RADIUS   UbQ   3H4M 1.20
RADIUS   UbQ   1H7  1.20 
RADIUS   UbQ   2H7  1.20
RADIUS   UbQ    H8  1.20  
RADIUS   UbQ   1H10 1.20
RADIUS   UbQ   2H10 1.20
RADIUS   UbQ   3H10 1.20
RADIUS   UbQ   1H11 1.20
RADIUS   UbQ   2H11 1.20
RADIUS   UbQ    O2  1.60
RADIUS   UbQ    O3  1.60
RADIUS   UbQ    O4  1.60
RADIUS   UbQ    O5  1.60
RADIUS   UbQ    HO2 1.20
RADIUS   UbQ    HO5 1.20


#23456789A123456789B123456789C
#BAK
CHARGE   UbQBK  C12  0.00
CHARGE   UbQBK  C13  0.00
CHARGE   UbQBK  C14  0.00
CHARGE   UbQBK  C15  0.00
CHARGE   UbQBK  C16  0.00
CHARGE   UbQBK  C17  0.00
CHARGE   UbQBK  C18  0.00
CHARGE   UbQBK  C19  0.00
CHARGE   UbQBK  C20  0.00
CHARGE   UbQBK  C21  0.00
CHARGE   UbQBK  C22  0.00
CHARGE   UbQBK  C23  0.00
CHARGE   UbQBK  C24  0.00
CHARGE   UbQBK  C25  0.00
CHARGE   UbQBK  C26  0.00
CHARGE   UbQBK  C27  0.00
CHARGE   UbQBK  C28  0.00
CHARGE   UbQBK  C29  0.00
CHARGE   UbQBK  C30  0.00
CHARGE   UbQBK  C31  0.00

CHARGE   UbQ01  C1   0.15
CHARGE   UbQ01  C2   0.38
CHARGE   UbQ01  C3   0.26
CHARGE   UbQ01  C4  -0.15
CHARGE   UbQ01  C5   0.65
CHARGE   UbQ01  C6  -0.42
CHARGE   UbQ01  C1M -0.30
CHARGE   UbQ01 1H1M  0.12
CHARGE   UbQ01 2H1M  0.11
CHARGE   UbQ01 3H1M  0.11
CHARGE   UbQ01  C3M  0.12
CHARGE   UbQ01 1H3M  0.04
CHARGE   UbQ01 2H3M  0.04
CHARGE   UbQ01 3H3M  0.04
CHARGE   UbQ01  C4M -0.03
CHARGE   UbQ01 1H4M  0.07
CHARGE   UbQ01 2H4M  0.07
CHARGE   UbQ01 3H4M  0.07
CHARGE   UbQ01  C7   0.28
CHARGE   UbQ01 1H7   0.01
CHARGE   UbQ01 2H7   0.01
CHARGE   UbQ01  C8  -0.47
CHARGE   UbQ01  H8   0.18
CHARGE   UbQ01  C9   0.28
CHARGE   UbQ01  C10 -0.35
CHARGE   UbQ01 1H10  0.10
CHARGE   UbQ01 2H10  0.10
CHARGE   UbQ01 3H10  0.10
CHARGE   UbQ01  C11 -0.26
CHARGE   UbQ01 1H11  0.10
CHARGE   UbQ01 2H11  0.11
CHARGE   UbQ01  O2  -0.45
CHARGE   UbQ01  O3  -0.33
CHARGE   UbQ01  O4  -0.27
CHARGE   UbQ01  O5  -0.47


CHARGE   UbQ-1  C1  -0.03
CHARGE   UbQ-1  C2   0.26
CHARGE   UbQ-1  C3   0.13
CHARGE   UbQ-1  C4  -0.12
CHARGE   UbQ-1  C5   0.52
CHARGE   UbQ-1  C6  -0.42
CHARGE   UbQ-1  C1M -0.01
CHARGE   UbQ-1 1H1M  0.03
CHARGE   UbQ-1 2H1M -0.01
CHARGE   UbQ-1 3H1M  0.02
CHARGE   UbQ-1  C3M  0.04
CHARGE   UbQ-1 1H3M  0.06
CHARGE   UbQ-1 2H3M  0.03
CHARGE   UbQ-1 3H3M  0.03
CHARGE   UbQ-1  C4M  0.12
CHARGE   UbQ-1 1H4M  0.02
CHARGE   UbQ-1 2H4M  0.04
CHARGE   UbQ-1 3H4M  0.00
CHARGE   UbQ-1  C7   0.39
CHARGE   UbQ-1 1H7  -0.02
CHARGE   UbQ-1 2H7  -0.05
CHARGE   UbQ-1  C8  -0.50
CHARGE   UbQ-1  H8   0.21
CHARGE   UbQ-1  C9   0.26
CHARGE   UbQ-1  C10 -0.38
CHARGE   UbQ-1 1H10  0.09
CHARGE   UbQ-1 2H10  0.09
CHARGE   UbQ-1 3H10  0.07
CHARGE   UbQ-1  C11 -0.16
CHARGE   UbQ-1 1H11  0.05
CHARGE   UbQ-1 2H11  0.06
CHARGE   UbQ-1  O2  -0.57
CHARGE   UbQ-1  O3  -0.33
CHARGE   UbQ-1  O4  -0.30
CHARGE   UbQ-1  O5  -0.62

CHARGE   UbQ-2  C1  -0.20
CHARGE   UbQ-2  C2   0.26
CHARGE   UbQ-2  C3   0.06
CHARGE   UbQ-2  C4  -0.11
CHARGE   UbQ-2  C5   0.45
CHARGE   UbQ-2  C6  -0.41
CHARGE   UbQ-2  C1M  0.21
CHARGE   UbQ-2 1H1M -0.06
CHARGE   UbQ-2 2H1M -0.08
CHARGE   UbQ-2 3H1M -0.08
CHARGE   UbQ-2  C3M  0.18
CHARGE   UbQ-2 1H3M  0.03
CHARGE   UbQ-2 2H3M -0.02
CHARGE   UbQ-2 3H3M -0.05
CHARGE   UbQ-2  C4M  0.26
CHARGE   UbQ-2 1H4M  0.00
CHARGE   UbQ-2 2H4M -0.07
CHARGE   UbQ-2 3H4M -0.03
CHARGE   UbQ-2  C7   0.37
CHARGE   UbQ-2 1H7  -0.02
CHARGE   UbQ-2 2H7  -0.06
CHARGE   UbQ-2  C8  -0.45
CHARGE   UbQ-2  H8   0.20
CHARGE   UbQ-2  C9   0.16
CHARGE   UbQ-2  C10 -0.24
CHARGE   UbQ-2 1H10  0.05
CHARGE   UbQ-2 2H10  0.05
CHARGE   UbQ-2 3H10  0.01
CHARGE   UbQ-2  C11 -0.05
CHARGE   UbQ-2 1H11 -0.01
CHARGE   UbQ-2 2H11 -0.01
CHARGE   UbQ-2  O2  -0.79
CHARGE   UbQ-2  O3  -0.37
CHARGE   UbQ-2  O4  -0.36
CHARGE   UbQ-2  O5  -0.82


#UbQP1
CHARGE   UbQP1  C3   0.160
CHARGE   UbQP1 1H10  0.080
CHARGE   UbQP1 1H1M  0.110
CHARGE   UbQP1  C6  -0.500
CHARGE   UbQP1 2H1M  0.160
CHARGE   UbQP1  C1   0.240
CHARGE   UbQP1  C4  -0.040
CHARGE   UbQP1  O4  -0.280
CHARGE   UbQP1  C7   0.540
CHARGE   UbQP1 3H1M  0.120
CHARGE   UbQP1  C1M -0.400
CHARGE   UbQP1  O3  -0.340
CHARGE   UbQP1  C4M  0.060
CHARGE   UbQP1  C3M  0.080
CHARGE   UbQP1 1H4M  0.050
CHARGE   UbQP1 2H4M  0.050
CHARGE   UbQP1 3H4M  0.050
CHARGE   UbQP1 1H3M  0.050
CHARGE   UbQP1 2H3M  0.040
CHARGE   UbQP1 3H3M  0.040
CHARGE   UbQP1 1H7  -0.070
CHARGE   UbQP1 2H7  -0.050
CHARGE   UbQP1  C8  -0.520
CHARGE   UbQP1  C9   0.200
CHARGE   UbQP1  H8   0.200
CHARGE   UbQP1  C11 -0.070
CHARGE   UbQP1  C10 -0.330
CHARGE   UbQP1 1H11  0.040
CHARGE   UbQP1 2H11  0.040
CHARGE   UbQP1 2H10  0.090
CHARGE   UbQP1 3H10  0.090
CHARGE   UbQP1  C2   0.100
CHARGE   UbQP1  C5   0.540
CHARGE   UbQP1  O2  -0.520
CHARGE   UbQP1  O5  -0.420
CHARGE   UbQP1  HO2  0.410

#UbQP2
CHARGE   UbQP2  C3   0.080
CHARGE   UbQP2 1H10  0.090
CHARGE   UbQP2 1H1M  0.080
CHARGE   UbQP2  C6  -0.310
CHARGE   UbQP2 2H1M  0.110
CHARGE   UbQP2  C1   0.030
CHARGE   UbQP2  C4   0.040
CHARGE   UbQP2  O4  -0.340
CHARGE   UbQP2  C7   0.390
CHARGE   UbQP2 3H1M  0.110
CHARGE   UbQP2  C1M -0.270
CHARGE   UbQP2  O3  -0.270
CHARGE   UbQP2  C4M  0.110
CHARGE   UbQP2  C3M -0.060
CHARGE   UbQP2 1H4M  0.050
CHARGE   UbQP2 2H4M  0.030
CHARGE   UbQP2 3H4M  0.050
CHARGE   UbQP2 1H3M  0.080
CHARGE   UbQP2 2H3M  0.080
CHARGE   UbQP2 3H3M  0.080
CHARGE   UbQP2 1H7  -0.030
CHARGE   UbQP2 2H7  -0.020
CHARGE   UbQP2  C8  -0.470
CHARGE   UbQP2  C9   0.210
CHARGE   UbQP2  H8   0.190
CHARGE   UbQP2  C11 -0.100
CHARGE   UbQP2  C10 -0.350
CHARGE   UbQP2 1H11  0.050
CHARGE   UbQP2 2H11  0.050
CHARGE   UbQP2 2H10  0.090
CHARGE   UbQP2 3H10  0.090
CHARGE   UbQP2  C2   0.380
CHARGE   UbQP2  C5   0.270
CHARGE   UbQP2  O2  -0.390
CHARGE   UbQP2  O5  -0.540
CHARGE   UbQP2  HO5  0.410

#UbQS1
CHARGE   UbQS1  C3   0.110
CHARGE   UbQS1 1H10  0.050
CHARGE   UbQS1 1H1M  0.030
CHARGE   UbQS1  C6  -0.560
CHARGE   UbQS1 2H1M  0.070
CHARGE   UbQS1  C1   0.100
CHARGE   UbQS1  C4  -0.150
CHARGE   UbQS1  O4  -0.280
CHARGE   UbQS1  C7   0.490
CHARGE   UbQS1 3H1M  0.010
CHARGE   UbQS1  C1M -0.120
CHARGE   UbQS1  O3  -0.320
CHARGE   UbQS1  C4M  0.030
CHARGE   UbQS1  C3M  0.110
CHARGE   UbQS1 1H4M  0.030
CHARGE   UbQS1 2H4M  0.070
CHARGE   UbQS1 3H4M  0.020
CHARGE   UbQS1 1H3M  0.000
CHARGE   UbQS1 2H3M  0.030
CHARGE   UbQS1 3H3M  0.030
CHARGE   UbQS1 1H7  -0.080
CHARGE   UbQS1 2H7  -0.040
CHARGE   UbQS1  C8  -0.550
CHARGE   UbQS1  C9   0.250
CHARGE   UbQS1  H8   0.240
CHARGE   UbQS1  C11 -0.210
CHARGE   UbQS1  C10 -0.240
CHARGE   UbQS1 1H11  0.070
CHARGE   UbQS1 2H11  0.050
CHARGE   UbQS1 2H10  0.040
CHARGE   UbQS1 3H10  0.040
CHARGE   UbQS1  C2   0.060
CHARGE   UbQS1  C5   0.550
CHARGE   UbQS1  O2  -0.570
CHARGE   UbQS1  O5  -0.730
CHARGE   UbQS1  HO2  0.370

#UbQS2
CHARGE   UbQS2  C3  -0.010
CHARGE   UbQS2 1H10  0.050
CHARGE   UbQS2 1H1M  0.020
CHARGE   UbQS2  C6  -0.440
CHARGE   UbQS2 2H1M  0.060
CHARGE   UbQS2  C1  -0.020
CHARGE   UbQS2  C4  -0.020
CHARGE   UbQS2  O4  -0.320
CHARGE   UbQS2  C7   0.560
CHARGE   UbQS2 3H1M  0.040
CHARGE   UbQS2  C1M -0.140
CHARGE   UbQS2  O3  -0.300
CHARGE   UbQS2  C4M  0.090
CHARGE   UbQS2  C3M  0.010
CHARGE   UbQS2 1H4M  0.040
CHARGE   UbQS2 2H4M  0.030
CHARGE   UbQS2 3H4M  0.010
CHARGE   UbQS2 1H3M  0.030
CHARGE   UbQS2 2H3M  0.030
CHARGE   UbQS2 3H3M  0.070
CHARGE   UbQS2 1H7  -0.080
CHARGE   UbQS2 2H7  -0.100
CHARGE   UbQS2  C8  -0.510
CHARGE   UbQS2  C9   0.220
CHARGE   UbQS2  H8   0.220
CHARGE   UbQS2  C11 -0.180
CHARGE   UbQS2  C10 -0.260
CHARGE   UbQS2 1H11  0.060
CHARGE   UbQS2 2H11  0.050
CHARGE   UbQS2 2H10  0.070
CHARGE   UbQS2 3H10  0.050
CHARGE   UbQS2  C2   0.350
CHARGE   UbQS2  C5   0.230
CHARGE   UbQS2  O2  -0.690
CHARGE   UbQS2  O5  -0.590
CHARGE   UbQS2  HO5  0.370

#UbQH2
CHARGE   UbQH2  C3   0.090
CHARGE   UbQH2 1H10  0.070
CHARGE   UbQH2 1H1M  0.080
CHARGE   UbQH2  C6  -0.360
CHARGE   UbQH2 2H1M  0.100
CHARGE   UbQH2  C1   0.140
CHARGE   UbQH2  C4  -0.020
CHARGE   UbQH2  O4  -0.320
CHARGE   UbQH2  C7   0.430
CHARGE   UbQH2 3H1M  0.090
CHARGE   UbQH2  C1M -0.240
CHARGE   UbQH2  O3  -0.300
CHARGE   UbQH2  C4M  0.150
CHARGE   UbQH2  C3M  0.050
CHARGE   UbQH2 1H4M  0.040
CHARGE   UbQH2 2H4M  0.030
CHARGE   UbQH2 3H4M  0.020
CHARGE   UbQH2 1H3M  0.050
CHARGE   UbQH2 2H3M  0.050
CHARGE   UbQH2 3H3M  0.050
CHARGE   UbQH2 1H7  -0.050
CHARGE   UbQH2 2H7  -0.030
CHARGE   UbQH2  C8  -0.520
CHARGE   UbQH2  C9   0.290
CHARGE   UbQH2  H8   0.210
CHARGE   UbQH2  C11 -0.300
CHARGE   UbQH2  C10 -0.300
CHARGE   UbQH2 1H11  0.120
CHARGE   UbQH2 2H11  0.120
CHARGE   UbQH2 2H10  0.080
CHARGE   UbQH2 3H10  0.080
CHARGE   UbQH2  C2   0.100
CHARGE   UbQH2  C5   0.260
CHARGE   UbQH2  O2  -0.540
CHARGE   UbQH2  O5  -0.540
CHARGE   UbQH2  HO2  0.410
CHARGE   UbQH2  HO5  0.410
